N-[(3S,4R)-4-(4-methylphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 719197
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(onc1CSC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-12-4-6-14(7-5-12)15-8-22(9-16(15)19-13(2)23)10-18-20-17(11-25-3)21-24-18/h4-7,15-16H,8-11H2,1-3H3,(H,19,23)/t15-,16+/m0/s1
• InChIKey: NOEPGLSLERAOQJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95051366
• LogD (pH = 7.4): 2.0610898
• Log P: 2.1328027
• 摩尔折射率: 101.1612 cm^3
• 极化性: 38.441757 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.68
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6